| SpectraBase Spectrum ID |
JMp1UND6F7s |
| Name |
SHexCer 22:1;3O |
| Classification |
Sphingolipids [SP] |
| Comments |
Sulfatide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
627.328847313 u |
| Formula |
C28H53NO12S |
| InChI |
InChI=1S/C28H53NO12S/c1-3-5-7-8-9-10-11-12-13-15-17-22(32)27(35)29-20(21(31)16-14-6-4-2)19-39-28-25(34)26(41-42(36,37)38)24(33)23(18-30)40-28/h8-9,20-26,28,30-34H,3-7,10-19H2,1-2H3,(H,29,35)(H,36,37,38)/b9-8- |
| InChIKey |
ROTSDXQMASJHAC-HJWRWDBZNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M-H]- |
| SMILES |
CCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
